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MMsINC code: MMs02254446

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O(NC(Cc1c2c([nH]c1)cc(cc2C)C)C(=O)[O-])C(=O)C

InChI:

InChI=1/C15H18N2O4/c1-8-4-9(2)14-11(7-16-12(14)5-8)6-13(15(19)20)17-21-10(3)18/h4-5,7,13,16-17H,6H2,1-3H3,(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3761 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -3.02676	SlogP: 0.51341	Reactive groups: 0

Topological Properties
Globularity: 0.21211	Sterimol/B1: 2.91368	Sterimol/B2: 3.46331	Sterimol/B3: 5.76702
Sterimol/B4: 5.89364	Sterimol/L: 14.3317

Surface and Volume Properties
Accessible surface: 522.334	Positive charged surface: 283.578	Negative charged surface: 234.165	Volume: 274.75
Hydrophobic surface: 356.627	Hydrophilic surface: 165.707

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02254445
NCID-ZINC01601546